NP-MRD: Showing NP-Card for arteminorin B (NP0034557)

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Record Information

Version

2.0

Created at

2021-06-20 18:15:09 UTC

Updated at

2021-06-30 00:05:00 UTC

NP-MRD ID

NP0034557

Secondary Accession Numbers

None

Natural Product Identification

Common Name

arteminorin B

Provided By

JEOL Database JEOL Logo

Description

arteminorin B is found in Artemisia minor. arteminorin B was first documented in 2009 (He, Z. -Z., et al.). Based on a literature review very few articles have been published on 3-hydroxy-6,8-dimethoxy-7-[(6-methoxy-2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120153D          

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     RDKit          3D

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M  END
> <DATABASE_ID>
NP0034557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C(OC([H])([H])[H])=C(OC3=C(OC([H])([H])[H])C([H])=C4C([H])=C([H])C(=O)OC4=C3[H])C(OC([H])([H])[H])=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H16O9/c1-25-14-7-10-4-5-17(23)28-13(10)9-15(14)29-19-16(26-2)8-11-6-12(22)21(24)30-18(11)20(19)27-3/h4-9,22H,1-3H3

> <INCHI_KEY>
ZBQCBWGNVFMWMX-UHFFFAOYSA-N

> <FORMULA>
C21H16O9

> <MOLECULAR_WEIGHT>
412.35

> <EXACT_MASS>
412.079432095

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
40.24592395256478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-6,8-dimethoxy-7-[(6-methoxy-2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.3739224526666662

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.045222636285741

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15301961888869

> <JCHEM_POLAR_SURFACE_AREA>
109.75000000000003

> <JCHEM_REFRACTIVITY>
104.637

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-6,8-dimethoxy-7-[(6-methoxy-2-oxochromen-7-yl)oxy]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.7228   -2.7012    2.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.5417    2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.1299    1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -1.7616    2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -1.2553    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -1.8834    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   -1.3533    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808   -0.1422    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    0.3180    0.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    0.4378    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.1135    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.5322    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    0.0091    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.6226    0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    1.0016   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    2.3747   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    3.2248    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    4.6188   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    2.7808   -2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.8316   -3.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    2.2296   -4.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    1.2997   -5.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    1.6674   -7.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.1503   -5.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -0.9708   -6.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -0.5043   -4.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.4753   -3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    0.0471   -1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -1.2953   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352   -1.8001   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -3.5802    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -2.5475    3.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -2.8860    3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -2.6466    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -2.7756    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528   -1.7907    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    1.4321   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    5.1378    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    4.9758   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    4.8611   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    3.8330   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    3.2830   -5.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    0.8234   -7.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.7273   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -2.8579   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.2852   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  2  0
 24 25  2  0
 20 19  2  0
 22 23  1  0
 19 16  1  0
 20 21  1  0
  3 13  2  0
 27 26  1  0
 13 12  1  0
 12 11  2  0
 26 24  1  0
  5  4  2  0
  4  3  1  0
  5 11  1  0
 24 22  1  0
 22 21  2  0
 20 27  1  0
 16 17  1  0
 17 18  1  0
  5  6  1  0
 11 10  1  0
 10  8  1  0
  8  7  1  0
  7  6  2  0
 15 28  1  0
  3  2  1  0
 28 29  1  0
  2  1  1  0
 28 27  2  0
  8  9  2  0
 29 30  1  0
 13 14  1  0
 14 15  1  0
 19 41  1  0
 21 42  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 30 44  1  0
 30 45  1  0
 30 46  1  0
 23 43  1  0
 12 37  1  0
  4 34  1  0
  7 36  1  0
  6 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.723  -2.701   2.885  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.599  -1.542   2.074  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.334  -1.130   1.741  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.847  -1.762   2.156  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.093  -1.255   1.768  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.340  -1.883   2.177  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.503  -1.353   1.787  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.581  -0.142   0.951  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.667   0.318   0.618  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.378   0.438   0.573  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.145  -0.114   0.973  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.991   0.532   0.546  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.252   0.009   0.917  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.434   0.623   0.546  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.540   1.002  -0.778  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.632   2.375  -1.073  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.569   3.225   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.681   4.619  -0.252  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.757   2.781  -2.409  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.802   1.832  -3.438  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.919   2.230  -4.833  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.965   1.300  -5.790  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.076   1.667  -7.122  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.902  -0.150  -5.469  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.956  -0.971  -6.382  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.790  -0.504  -4.137  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.736   0.475  -3.123  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.628   0.047  -1.800  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.550  -1.295  -1.535  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.835  -1.800  -1.171  0.00  0.00           C+0
HETATM   31  H   UNK     0       1.305  -3.580   2.383  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.262  -2.547   3.866  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.790  -2.886   3.043  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.817  -2.647   2.783  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.309  -2.776   2.792  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.453  -1.791   2.069  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.066   1.432  -0.055  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.631   5.138   0.710  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.848   4.976  -0.866  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.645   4.861  -0.712  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.815   3.833  -2.669  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.967   3.283  -5.085  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.086   0.823  -7.622  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.534  -1.727  -2.011  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.719  -2.858  -0.917  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.244  -1.285  -0.295  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3   13    4    2                                                  
CONECT    4    5    3   34                                                  
CONECT    5    4   11    6                                                  
CONECT    6    5    7   35                                                  
CONECT    7    8    6   36                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   12    5   10                                                  
CONECT   12   13   11   37                                                  
CONECT   13    3   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   16   28   14                                                  
CONECT   16   15   19   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   38   39   40                                             
CONECT   19   20   16   41                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   42                                                  
CONECT   22   23   24   21                                                  
CONECT   23   22   43                                                       
CONECT   24   25   26   22                                                  
CONECT   25   24                                                            
CONECT   26   27   24                                                       
CONECT   27   26   20   28                                                  
CONECT   28   15   29   27                                                  
CONECT   29   28   30                                                       
CONECT   30   29   44   45   46                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37   12                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   21                                                            
CONECT   43   23                                                            
CONECT   44   30                                                            
CONECT   45   30                                                            
CONECT   46   30                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
    1.7228   -2.7012    2.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.5417    2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.1299    1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -1.7616    2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -1.2553    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -1.8834    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   -1.3533    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808   -0.1422    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    0.3180    0.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    0.4378    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.1135    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.5322    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    0.0091    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.6226    0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    1.0016   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    2.3747   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    3.2248    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    4.6188   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    2.7808   -2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.8316   -3.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    2.2296   -4.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    1.2997   -5.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    1.6674   -7.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.1503   -5.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -0.9708   -6.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -0.5043   -4.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.4753   -3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    0.0471   -1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -1.2953   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352   -1.8001   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -3.5802    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -2.5475    3.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -2.8860    3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -2.6466    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -2.7756    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528   -1.7907    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    1.4321   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    5.1378    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    4.9758   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    4.8611   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    3.8330   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    3.2830   -5.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    0.8234   -7.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.7273   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -2.8579   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.2852   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  2  0
 24 25  2  0
 20 19  2  0
 22 23  1  0
 19 16  1  0
 20 21  1  0
  3 13  2  0
 27 26  1  0
 13 12  1  0
 12 11  2  0
 26 24  1  0
  5  4  2  0
  4  3  1  0
  5 11  1  0
 24 22  1  0
 22 21  2  0
 20 27  1  0
 16 17  1  0
 17 18  1  0
  5  6  1  0
 11 10  1  0
 10  8  1  0
  8  7  1  0
  7  6  2  0
 15 28  1  0
  3  2  1  0
 28 29  1  0
  2  1  1  0
 28 27  2  0
  8  9  2  0
 29 30  1  0
 13 14  1  0
 14 15  1  0
 19 41  1  0
 21 42  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 30 44  1  0
 30 45  1  0
 30 46  1  0
 23 43  1  0
 12 37  1  0
  4 34  1  0
  7 36  1  0
  6 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₆O₉

Average Mass

412.3500 Da

Monoisotopic Mass

412.07943 Da

IUPAC Name

3-hydroxy-6,8-dimethoxy-7-[(6-methoxy-2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-one

Traditional Name

3-hydroxy-6,8-dimethoxy-7-[(6-methoxy-2-oxochromen-7-yl)oxy]chromen-2-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C([H])C(OC([H])([H])[H])=C(OC3=C(OC([H])([H])[H])C([H])=C4C([H])=C([H])C(=O)OC4=C3[H])C(OC([H])([H])[H])=C2OC1=O

InChI Identifier

InChI=1S/C21H16O9/c1-25-14-7-10-4-5-17(23)28-13(10)9-15(14)29-19-16(26-2)8-11-6-12(22)21(24)30-18(11)20(19)27-3/h4-9,22H,1-3H3

InChI Key

ZBQCBWGNVFMWMX-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Artemisia minor	JEOL database	He, Z. -Z., et al, J. Nat. Prod. 72, 1198 (2009)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

Hydroxycoumarins

Alternative Parents

Substituents

Hydroxycoumarin
Diaryl ether
Benzopyran
1-benzopyran
Anisole
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.59	ALOGPS
logP	2.37	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.64 m³·mol⁻¹	ChemAxon
Polarizability	40.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047391

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44178671

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

He, Z. -Z., et al. (2009). He, Z. -Z., et al, J. Nat. Prod. 72, 1198 (2009). J. Nat. Prod..

Showing NP-Card for arteminorin B (NP0034557)

MOL for NP0034557 (arteminorin B)

3D MOL for NP0034557 (arteminorin B)

3D SDF for NP0034557 (arteminorin B)

3D-SDF for NP0034557 (arteminorin B)

PDB for NP0034557 (arteminorin B)

3D PDB for NP0034557 (arteminorin B)

SMILES for NP0034557 (arteminorin B)

INCHI for NP0034557 (arteminorin B)

Structure for NP0034557 (arteminorin B)

3D Structure for NP0034557 (arteminorin B)